(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide

C21H28N2O3S — CID 126413955

IUPAC(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H28N2O3S/c1-14(2)19-9-7-8-10-20(19)22-21(24)17(5)23(27(6,25)26)18-12-11-15(3)16(4)13-18/h7-14,17H,1-6H3,(H,22,24)/t17-/m0/s1
InChIKeyITBCABYANYGAGW-KRWDZBQOSA-N
MW388.53 g/mol
LogP4.22
Rot. Bonds6

About (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide (PubChem CID 126413955) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide
PubChem CID126413955
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H28N2O3S/c1-14(2)19-9-7-8-10-20(19)22-21(24)17(5)23(27(6,25)26)18-12-11-15(3)16(4)13-18/h7-14,17H,1-6H3,(H,22,24)/t17-/m0/s1
InChIKeyITBCABYANYGAGW-KRWDZBQOSA-N
XLogP4.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 132663359
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylphenyl)propanamide
CID 2973501
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 126413893
(2S)-2-(N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 126136461
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 1248592
2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide
CID 2231853
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide
CID 2227673
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-propan-2-ylphenyl)propanamide
CID 132668310
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 961865
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 126388586
2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide
CID 2243067
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide
CID 28580335

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide?
The IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide (CID 126413955) is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide is Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(C)C)S(C)(=O)=O)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide?
The InChIKey is ITBCABYANYGAGW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-14(2)19-9-7-8-10-20(19)22-21(24)17(5)23(27(6,25)26)18-12-11-15(3)16(4)13-18/h7-14,17H,1-6H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide?
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide has a molecular weight of 388.53 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 126413955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).